. Author manuscript; available in PMC: 2011 Jul 15.

Published in final edited form as: J Phys Chem B. 2010 Jul 15;114(27):9010–9016. doi: 10.1021/jp101687j

TABLE 1.

The calculated binding energies for xenon atoms stable in the closed- and open-cleft ligand-binding domain of NMDA receptors

Protein Structure Model	Label	Calculated Binding Energy^* (kcal/mol)
The open-cleft model (1PBQ)	Xe-5	−2.24
The open-cleft model (1PBQ)	Xe-6	0.04

The closed-cleft model (2A5T)	Xe-1	−2.62
	Xe-4	−5.32
	Xe-5	−0.67
	Xe-6	−2.93

The binding energies were calculated using FEP method. Xenon binding energy in water is 1.45 ± 0.04 Kcal/mol.